GENERAL INFO

Title: 000221127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5NO3S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -871.174992260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2282 0.0377 1.4225 1.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0829 -61.7276 -68.4424 -0.0523 -8.2350 0.1262

JOB |

Energies

Energy Value Units
SCF Done: -871.174982498 Eh
Zero-point correction 0.096197 Eh
Thermal correction to Energy 0.106113 Eh
Thermal correction to Enthalpy 0.107058 Eh
Thermal correction to Gibbs Free Energy 0.060126 Eh
Sum of electronic and zero-point Energies -871.078786 Eh
Sum of electronic and thermal Energies -871.068869 Eh
Sum of electronic and thermal Enthalpies -871.067925 Eh
Sum of electronic and thermal Free Energies -871.114857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1850 -0.0229 1.4590 1.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9754 -61.7419 -69.0121 -0.1165 7.9902 -0.0482

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